2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid

C94H113N15O15S4 — CID 159033948

IUPAC2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid
SMILESC.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCCCC2)s1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCNCC2)s1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1N.CN1CCN(c2cnc(C(=O)Cc3cc(-c4ccco4)ccc3N)s2)CC1.O=C(O)c1ncc(N2CCCCC2)s1
InChIInChI=1S/C25H29N3O4S.C24H28N4O4S.C20H22N4O2S.C15H18N2O3.C9H12N2O2S.CH4/c1-25(2,3)32-24(30)27-19-10-9-17(21-8-7-13-31-21)14-18(19)15-20(29)23-26-16-22(33-23)28-11-5-4-6-12-28;1-24(2,3)32-23(30)27-18-7-6-16(20-5-4-12-31-20)13-17(18)14-19(29)22-26-15-21(33-22)28-10-8-25-9-11-28;1-23-6-8-24(9-7-23)19-13-22-20(27-19)17(25)12-15-11-14(4-5-16(15)21)18-3-2-10-26-18;1-15(2,3)20-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-19-13;12-9(13)8-10-6-7(14-8)11-4-2-1-3-5-11;/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,30);4-7,12-13,15,25H,8-11,14H2,1-3H3,(H,27,30);2-5,10-11,13H,6-9,12,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);6H,1-5H2,(H,12,13);1H4
InChIKeyJVFMDNSFVBHMMN-UHFFFAOYSA-N
MW1821.30 g/mol
LogP20.26
Rot. Bonds21

About 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid

2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid (PubChem CID 159033948) has the molecular formula C94H113N15O15S4 and a molecular weight of 1821.30 g/mol. Its IUPAC name is 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid
PubChem CID159033948
Molecular FormulaC94H113N15O15S4
Molecular Weight1821.30 g/mol
Exact Mass1819.74
IUPAC Name2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid
SMILESC.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCCCC2)s1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCNCC2)s1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1N.CN1CCN(c2cnc(C(=O)Cc3cc(-c4ccco4)ccc3N)s2)CC1.O=C(O)c1ncc(N2CCCCC2)s1
InChIInChI=1S/C25H29N3O4S.C24H28N4O4S.C20H22N4O2S.C15H18N2O3.C9H12N2O2S.CH4/c1-25(2,3)32-24(30)27-19-10-9-17(21-8-7-13-31-21)14-18(19)15-20(29)23-26-16-22(33-23)28-11-5-4-6-12-28;1-24(2,3)32-23(30)27-18-7-6-16(20-5-4-12-31-20)13-17(18)14-19(29)22-26-15-21(33-22)28-10-8-25-9-11-28;1-23-6-8-24(9-7-23)19-13-22-20(27-19)17(25)12-15-11-14(4-5-16(15)21)18-3-2-10-26-18;1-15(2,3)20-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-19-13;12-9(13)8-10-6-7(14-8)11-4-2-1-3-5-11;/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,30);4-7,12-13,15,25H,8-11,14H2,1-3H3,(H,27,30);2-5,10-11,13H,6-9,12,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);6H,1-5H2,(H,12,13);1H4
InChIKeyJVFMDNSFVBHMMN-UHFFFAOYSA-N
XLogP20.26
TPSA387.89 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001821.30
LogP ≤ 520.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid (CID 159033948) is 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid is C.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCCCC2)s1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1ncc(N2CCNCC2)s1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1N.CN1CCN(c2cnc(C(=O)Cc3cc(-c4ccco4)ccc3N)s2)CC1.O=C(O)c1ncc(N2CCCCC2)s1.
What is the InChIKey of 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid?
The InChIKey is JVFMDNSFVBHMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S.C24H28N4O4S.C20H22N4O2S.C15H18N2O3.C9H12N2O2S.CH4/c1-25(2,3)32-24(30)27-19-10-9-17(21-8-7-13-31-21)14-18(19)15-20(29)23-26-16-22(33-23)28-11-5-4-6-12-28;1-24(2,3)32-23(30)27-18-7-6-16(20-5-4-12-31-20)13-17(18)14-19(29)22-26-15-21(33-22)28-10-8-25-9-11-28;1-23-6-8-24(9-7-23)19-13-22-20(27-19)17(25)12-15-11-14(4-5-16(15)21)18-3-2-10-26-18;1-15(2,3)20-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-19-13;12-9(13)8-10-6-7(14-8)11-4-2-1-3-5-11;/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,27,30);4-7,12-13,15,25H,8-11,14H2,1-3H3,(H,27,30);2-5,10-11,13H,6-9,12,21H2,1H3;4-9H,16H2,1-3H3,(H,17,18);6H,1-5H2,(H,12,13);1H4.
What are the key properties of 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid?
2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid has a molecular weight of 1821.30 g/mol, XLogP of 20.26, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(furan-2-yl)phenyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]ethanone;tert-butyl N-[2-amino-4-(furan-2-yl)phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;tert-butyl N-[4-(furan-2-yl)-2-[2-oxo-2-(5-piperidin-1-yl-1,3-thiazol-2-yl)ethyl]phenyl]carbamate;methane;5-piperidin-1-yl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 159033948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).